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BDBM50465584

E3L057250
Internal ID: BDB057250
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057250/BDB057250.sdf
Basic Properties
Compound ID
E3L057250
Internal ID
BDB057250
Molecular formula
C25H25Cl2N3O2
Molecular weight
470.400000
Exact mass
469.132382
XLogP
5.5933
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
UVVAQRKKDXENDO-UHFFFAOYSA-N
SMILES
O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1
Aliases
BDBM50465584 (preferred) N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-2-(3,4-dichlorophenyl)acetamide (source_name) BDBM50465584 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50465584 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465584 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID134369676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057250/BDB057250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057250/BDB057250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057250/BDB057250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057250/BDB057250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057250/BDB057250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465584 Ki 2.8 nM Very high DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1